4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one

C22H26N6O2S — CID 110265230

About 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one

4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one (PubChem CID 110265230) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one
• PubChem CID: 110265230
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one
• SMILES: Cc1cc(C)n(CCC(=O)N2CCCC2c2cccc(Nc3ncc(C)s3)n2)c(=O)n1
• InChI: InChI=1S/C22H26N6O2S/c1-14-12-15(2)27(22(30)24-14)11-9-20(29)28-10-5-7-18(28)17-6-4-8-19(25-17)26-21-23-13-16(3)31-21/h4,6,8,12-13,18H,5,7,9-11H2,1-3H3,(H,23,25,26)
• InChIKey: HKEKKAQGEKUVJH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one?

The IUPAC name of 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one (CID 110265230) is 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one.

What is the SMILES notation for 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one?

The canonical SMILES for 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one is Cc1cc(C)n(CCC(=O)N2CCCC2c2cccc(Nc3ncc(C)s3)n2)c(=O)n1.

What is the InChIKey of 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one?

The InChIKey is HKEKKAQGEKUVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14-12-15(2)27(22(30)24-14)11-9-20(29)28-10-5-7-18(28)17-6-4-8-19(25-17)26-21-23-13-16(3)31-21/h4,6,8,12-13,18H,5,7,9-11H2,1-3H3,(H,23,25,26).

What are the key properties of 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one?

4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one has a molecular weight of 438.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-1-[3-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidin-2-one is sourced from PubChem (CID 110265230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).